hexane-1,3,6-triol

C6H14O3 — CID 10214392

IUPAChexane-1,3,6-triol
SMILESOCCCC(O)CCO
InChIInChI=1S/C6H14O3/c7-4-1-2-6(9)3-5-8/h6-9H,1-5H2
InChIKeyAAYGSSGHJGVNSK-UHFFFAOYSA-N
MW134.18 g/mol
LogP-0.50
Rot. Bonds5

About hexane-1,3,6-triol

hexane-1,3,6-triol (PubChem CID 10214392) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is hexane-1,3,6-triol.

Molecular Properties

Compound Namehexane-1,3,6-triol
PubChem CID10214392
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namehexane-1,3,6-triol
SMILESOCCCC(O)CCO
InChIInChI=1S/C6H14O3/c7-4-1-2-6(9)3-5-8/h6-9H,1-5H2
InChIKeyAAYGSSGHJGVNSK-UHFFFAOYSA-N
XLogP-0.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-Hexanediol
CID 12374
2,5-Hexanediol
CID 18049
1,4-Cyclohexanediol
CID 11162
2,5-Hexanediol, (2S,5S)-
CID 6950288
1,3-Pentanediol
CID 151085
1,3-Hexanediol
CID 210704
2,5-Hexanediol, (2R,5R)-
CID 2733360
2,4-Hexanediol
CID 140595
1,2,3-Hexanetriol
CID 2724429
2,4-Heptanediol
CID 140758
1,4,7-Heptanetriol
CID 227179
1,3,5-Pentanetriol
CID 554363

Frequently Asked Questions

What is the IUPAC name of hexane-1,3,6-triol?
The IUPAC name of hexane-1,3,6-triol (CID 10214392) is hexane-1,3,6-triol.
What is the SMILES notation for hexane-1,3,6-triol?
The canonical SMILES for hexane-1,3,6-triol is OCCCC(O)CCO.
What is the InChIKey of hexane-1,3,6-triol?
The InChIKey is AAYGSSGHJGVNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c7-4-1-2-6(9)3-5-8/h6-9H,1-5H2.
What are the key properties of hexane-1,3,6-triol?
hexane-1,3,6-triol has a molecular weight of 134.18 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,3,6-triol is sourced from PubChem (CID 10214392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).